2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H15BrN2O3S — CID 61190148

IUPAC2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-19-7-6-10(11(16)17)15-12(18)14-9-5-3-2-4-8(9)13/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyDSZOMXHZZFABSM-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.78
Rot. Bonds6

About 2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 61190148) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID61190148
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-19-7-6-10(11(16)17)15-12(18)14-9-5-3-2-4-8(9)13/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyDSZOMXHZZFABSM-UHFFFAOYSA-N
XLogP2.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
2-(2-bromoanilino)-4-methylsulfanylbutanoic acid
CID 60993833
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191334
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 61190148) is 2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is DSZOMXHZZFABSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-19-7-6-10(11(16)17)15-12(18)14-9-5-3-2-4-8(9)13/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 347.23 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61190148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).